Crystallography Open Database

Information card for entry 7226697

Preview

Coordinates	7226697.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H32 Br8 Ca3 N4 O22
Calculated formula	C44 H32 Br8 Ca3 N4 O22
SMILES	C(=O)(c1c(cc(C(=O)[O-])c(c1)Br)Br)[O-].c1(cc(C(=O)[O-])c(cc1C(=O)[O-])Br)Br.C(=O)([O-])c1c(Br)cc(C(=O)[O-])c(Br)c1.[nH+]1cn(cc1)c1ccc(n2c[nH+]cc2)cc1.[O-]C(=O)c1c(Br)cc(C(=O)[O-])c(Br)c1.O.[Ca+2].[Ca+2].O.O.O.[Ca+2].O.O
Title of publication	Four calcium(ii) coordination polymers based on 2,5-dibromoterephthalic acid and different N-donor organic species: syntheses, structures, topologies, and luminescence properties
Authors of publication	Sun, Yuexin; Sun, Yayong; Zheng, Hao; Wang, Hongli; Han, Yi; Yang, Yu; Wang, Lei
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	44
Pages of publication	8664
a	10.0545 ± 0.0006 Å
b	11.5943 ± 0.0006 Å
c	12.401 ± 0.0007 Å
α	74.417 ± 0.005°
β	84.716 ± 0.005°
γ	83.3 ± 0.005°
Cell volume	1380.21 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0464
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.0732
Weighted residual factors for all reflections included in the refinement	0.0791
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
190084 (current)	2017-01-09	cif/ Updating files of 7226695, 7226696, 7226697, 7226698 Original log message: Adding full bibliography for 7226695--7226698.cif.	7226697.cif
186885	2016-10-04	cif/ Adding structures of 7226695, 7226696, 7226697, 7226698 via cif-deposit CGI script.	7226697.cif